PubChemLite - Schembl16581466 (C45H91NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-44(49)46-42(41-47)45(50)43(48)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-43,45,47-48,50H,3-41H2,1-2H3,(H,46,49)/t42-,43+,45-/m0/s1

InChIKey

GQBDWMHDFCUVJD-LKFPOFNCSA-N

Compound name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]heptacosanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	710.70208	291.2
[M+Na]+	732.68402	293.4
[M-H]-	708.68752	275.0
[M+NH4]+	727.72862	287.8
[M+K]+	748.65796	298.9
[M+H-H2O]+	692.69206	287.1
[M+HCOO]-	754.69300	280.6
[M+CH3COO]-	768.70865	286.1
[M+Na-2H]-	730.66947	269.2
[M]+	709.69425	285.6
[M]-	709.69535	285.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.70208

291.2

[M+Na]+

732.68402

293.4

[M-H]-

708.68752

275.0

[M+NH4]+

727.72862

287.8

[M+K]+

748.65796

298.9

[M+H-H2O]+

692.69206

287.1

[M+HCOO]-

754.69300

280.6

[M+CH3COO]-

768.70865

286.1

[M+Na-2H]-

730.66947

269.2

[M]+

709.69425

285.6

[M]-

709.69535

285.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl16581466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe